Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 59.55 61 49.5 1.56 42 37.7 0.52 33 641.7 57.26 2 74.99 70 56.3 1.80 73 49.6 0.89 44 749.0 42.81 3 77.39 64 54.1 2.13 41 42.3 0.62 40 722.2 59.80 4 78.87 79 59.7 2.02 43 43.8 0.95 45 804.5 49.32 5 79.92 73 56.6 2.82 60 46.1 0.72 40 729.1 62.97 6 80.82 75 60.3 2.17 52 43.4 0.84 45 811.4 53.70 7 82.63 78 59.4 1.79 60 50.3 0.79 47 761.5 41.19 8 84.92 88 60.5 1.36 60 47.7 0.63 37 849.1 71.04 9 85.04 90 65.7 1.69 57 50.0 0.73 42 791.9 51.83 10 87.16 80 58.1 1.86 61 46.1 0.61 49 908.4 52.30 11 87.24 82 62.4 1.39 73 53.3 0.73 48 837.0 65.10 12 87.31 78 61.8 1.65 73 56.1 0.94 41 762.4 45.18 13 87.34 76 60.7 1.72 71 49.3 0.68 41 745.4 89.89 14 89.51 79 61.1 2.67 52 44.2 0.79 43 829.5 56.86 15 89.56 83 65.4 2.37 68 47.7 0.71 47 834.5 37.94 16 90.85 83 65.5 1.56 75 55.7 1.11 43 738.1 47.03 17 91.33 99 73.4 1.55 69 53.5 0.58 45 794.2 53.09 18 91.43 101 76.7 1.69 58 51.5 0.52 48 793.5 53.53 19 94.15 82 63.1 2.04 66 48.9 0.77 49 875.5 60.98 20 94.60 89 72.3 1.90 72 56.0 0.70 46 824.8 43.08 Ave 84.73 81 62.1 1.89 61 48.7 0.74 44 790.2 54.74 +/- 7.89 10 6.3 0.38 11 4.8 0.15 4 59.5 11.61 Min 59.55 61 49.5 1.36 41 37.7 0.52 33 641.7 37.94 Max 94.60 101 76.7 2.82 75 56.1 1.11 49 908.4 89.89 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN LYS+ 60 - QD1 LEU 74 5.19 7 0.20 0.74 + + ++ ++ * # peak 4 # SUP 1.85 HN SER 69 - QD1 LEU 74 # SUP 1.91 HN LYS+ 32 - QD1 LEU 74 # SUP 0.54 Upper HN ALA 93 - QB ALA 103 5.24 7 0.26 1.03 + * +++ + + # peak 163 # SUP 0.86 HN VAL 87 - QB ALA 103 # SUP 0.02 Upper HE22 GLN 102 - QB ALA 103 3.82 6 0.23 1.06 ++ + + + * # peak 165 # SUP 1.26 HN ARG+ 84 - QB ALA 103 # SUP 0.35 Upper QE PHE 21 - QB ALA 103 4.91 12 0.44 2.13 ++*+++ + + +++ + # peak 167 # SUP 1.59 QD TYR 83 - QB ALA 103 # SUP 0.24 Upper QD PHE 21 - QD1 LEU 43 4.80 6 0.22 0.85 + + + * ++ # peak 169 # SUP 2.28 HZ PHE 21 - QD1 LEU 43 # SUP 1.41 Upper HA ASN 89 - QG2 THR 96 4.12 11 0.38 1.16 +++ *+ ++++ + + # peak 172 # SUP 1.88 HA ASN 89 - QG2 THR 95 # SUP 2.96 Upper HA ASN 89 - QG1 VAL 94 4.99 8 0.42 1.42 + ++ + * + ++ # peak 294 # SUP 3.92 Upper HA VAL 73 - HB3 GLU- 75 4.13 10 0.43 1.15 + *+ ++ ++ + ++ # peak 301 # SUP 4.84 HA VAL 73 - HB3 PRO 104 # SUP 0.86 HA VAL 73 - HG2 GLN 102 # SUP 1.18 HA VAL 73 - HG2 PRO 104 # SUP 1.43 Upper HA ASN 89 - QG2 VAL 105 4.68 6 0.21 1.33 +++ *++ # peak 372 # SUP 5.19 QG2 VAL 87 - HA ASN 89 # SUP 5.39 HA VAL 73 - QG2 VAL 105 # SUP 0.43 Upper HA VAL 73 - HG LEU 74 4.08 10 0.35 1.07 + + + + ++ +++* # peak 425 # SUP 6.71 HA VAL 73 - QG2 ILE 101 # SUP 3.54 QD1 ILE 68 - HA VAL 73 # SUP 0.91 Upper HA ASN 89 - QG2 VAL 105 4.57 6 0.14 0.76 ++ + +*+ # peak 440 # SUP 5.19 QG2 VAL 87 - HA ASN 89 # SUP 5.39 QG2 VAL 105 - HA GLU- 107 # SUP 1.39 QG2 VAL 87 - HA MET 97 # SUP 0.48 Upper HA ASN 89 - HA VAL 94 3.74 9 0.48 1.56 ++ * ++ + ++ + # peak 526 # SUP 3.33 HA VAL 73 - HA VAL 94 # SUP 2.50 HA ASN 89 - HA THR 106 # SUP 1.32 Upper HA ASN 89 - QB ALA 103 3.67 9 0.42 1.31 + +++ ++*+ + # peak 719 # SUP 5.87 Upper HA ARG+ 53 - HB3 GLU- 54 4.03 14 0.61 1.21 ++++ ++ +++++++* # peak 938 # SUP 0.02 HA ARG+ 53 - HB3 GLU- 56 # SUP 0.02 HB2 LEU 23 - HA ARG+ 53 # SUP 0.02 Upper HA LEU 43 - HB ILE 68 5.12 12 0.42 1.08 ++ ++ ++++ *++ + # peak 941 # SUP 3.26 Upper QG2 ILE 48 - HB3 LEU 67 4.55 15 0.49 1.22 + +++++ +++++ +*+ + # peak 955 # SUP 1.84 QG2 ILE 48 - HG LEU 74 # SUP 0.75 Upper HA GLU- 56 - HA1 GLY 58 5.17 18 0.55 0.81 + ++++++ ++++++*++++ # peak 972 # SUP 3.31 Upper HA LEU 23 - QD1 ILE 29 4.95 7 0.27 1.23 + + +*+ + + # peak 988 # SUP 0.75 Upper HA SER 85 - HB2 PRO 86 3.98 18 0.46 0.56 + +*++++ +++++++++++ # peak 991 # SUP 4.69 HA SER 85 - HB3 PRO 86 # SUP 4.90 HA GLU- 56 - HA1 GLY 58 # SUP 3.31 Upper HA VAL 73 - HA GLU- 75 3.63 13 0.35 0.61 +++ ++ +++ + +++* # peak 1014 # SUP 4.08 HA SER 85 - HA PRO 86 # SUP 2.19 HA GLU- 75 - HA ILE 101 # SUP 0.95 HA ARG+ 84 - HA ASN 89 # SUP 1.60 HA GLU- 75 - HA ILE 100 # SUP 0.64 HA SER 85 - HA ASN 89 # SUP 1.94 Upper QD1 ILE 68 - HA SER 69 5.38 13 0.41 0.84 + +++ +++ ++*+ + + # peak 1111 # SUP 1.24 Upper HA1 GLY 58 - QD1 ILE 68 5.13 9 0.34 0.92 + +++++ * ++ # peak 1113 # SUP 0.48 QD1 ILE 68 - HB2 HIS+ 98 # SUP 0.93 Upper HA LEU 90 - HG3 LYS+ 110 3.84 7 0.24 1.24 + + + +*+ + # peak 1152 # SUP 2.31 HA LEU 90 - HG2 LYS+ 110 # SUP 1.57 Upper HA VAL 73 - QD1 ILE 101 4.84 6 0.20 1.07 + + + *+ + # peak 1268 # SUP 2.49 HA ASN 89 - QD1 ILE 101 # SUP 2.68 Upper HG LEU 74 - QD1 ILE 101 4.29 6 0.19 0.91 * + + + + + # peak 1273 # SUP 5.66 HB3 LEU 74 - QD1 ILE 101 # SUP 1.28 Upper HB3 LEU 67 - HG LEU 74 4.55 11 0.32 0.61 + + ++ ++ ++ + * + # peak 1365 # SUP 3.69 HB3 LEU 67 - HB ILE 68 # SUP 3.71 Upper HE3 LYS+ 60 - HG LEU 74 3.88 11 0.41 1.25 + * ++++ ++ ++ + # peak 1510 # SUP 1.16 Upper HA ASN 89 - HB3 LEU 90 5.32 10 0.36 0.91 + ++ ++*+ ++ + # peak 1522 # SUP 4.54 HB3 LEU 90 - HA LYS+ 113 # SUP 0.36 Upper HB ILE 29 - HB ILE 48 4.62 16 0.54 1.16 + ++++* ++ +++ +++++ # peak 1723 # SUP 1.80 HB ILE 29 - HB3 GLU- 50 # SUP 1.06 Upper HB3 LYS+ 20 - HA PRO 31 5.00 7 0.16 0.83 + ++* + + + # peak 1829 # SUP 4.07 HB2 LYS+ 20 - HA2 GLY 30 # SUP 3.27 HB3 LYS+ 20 - HA2 GLY 30 # SUP 2.84 HB2 LYS+ 20 - HA PRO 31 # SUP 3.56 Upper HB2 LYS+ 20 - HG LEU 74 4.37 7 0.29 1.11 *++ + + ++ # peak 1846 # SUP 1.82 HB3 LYS+ 20 - HG LEU 74 # SUP 2.14 HB3 LYS+ 20 - HG13 ILE 100 # SUP 2.15 HB2 LYS+ 20 - HG13 ILE 100 # SUP 2.37 Upper HB3 MET 97 - HA VAL 99 5.21 17 0.60 1.25 ++ + +++++*+++++++ + # peak 1912 # SUP 1.17 HA VAL 73 - HB3 MET 97 # SUP 1.44 HA ASN 89 - HB3 MET 97 # SUP 1.73 HB3 MET 97 - HA ILE 100 # SUP 0.84 Upper HG LEU 74 - HB3 MET 97 5.15 9 0.30 0.95 + *++ ++ +++ # peak 1921 # SUP 4.01 HB3 MET 97 - QG2 VAL 99 # SUP 1.27 QG2 VAL 73 - HB3 MET 97 # SUP 1.45 QG2 VAL 87 - HB3 MET 97 # SUP 1.19 Upper HB3 LYS+ 72 - HN VAL 94 4.46 12 0.41 1.36 + + + + +++ +*++ + # peak 1924 # SUP 4.36 Upper HA ASN 89 - HG2 GLN 102 5.14 6 0.19 0.72 + + + * + + # peak 1927 # SUP 3.41 Upper QD1 ILE 101 - HG2 GLN 102 4.82 6 0.25 0.96 + *+ ++ + # peak 1936 # SUP 1.87 QD1 LEU 23 - HG2 GLN 102 # SUP 0.02 Upper HG2 PRO 112 - HB2 LYS+ 113 3.57 10 0.34 0.61 ++ * +++ + ++ + # peak 1949 # SUP 1.76 Upper HB VAL 87 - HB2 SER 88 4.56 12 0.37 0.87 + + ++++ +++ +*+ # peak 2031 # SUP 2.31 HB VAL 87 - HA ASN 89 # SUP 2.81 Upper HA ASN 89 - HB2 PRO 104 5.20 6 0.26 1.40 * ++ +++ # peak 2033 # SUP 5.87 Upper HA PRO 86 - HB2 PRO 116 4.48 8 0.23 0.73 + + + ++ +* + # peak 2064 # SUP 2.17 HA ASN 89 - HB2 PRO 116 # SUP 2.06 Upper HA ASN 89 - HB3 PRO 104 4.10 6 0.24 1.04 ++ * + ++ # peak 2066 # SUP 5.87 HA VAL 73 - HB3 PRO 104 # SUP 0.86 HA SER 88 - HB3 PRO 104 # SUP 1.02 Upper HB2 PRO 86 - QG2 VAL 87 4.15 6 0.19 0.55 + ++ * + + # peak 2101 # SUP 5.38 Upper HA ASN 89 - HB3 GLN 102 3.83 8 0.32 1.26 + + *+++ + + # peak 2181 # SUP 6.00 HA VAL 73 - HB3 GLN 102 # SUP 1.08 Upper HG3 GLU- 45 - HB2 GLU- 50 4.89 13 0.38 0.97 +*+++ + ++++ + ++ # peak 2315 # SUP 0.71 HG2 GLU- 45 - HB2 GLU- 50 # SUP 1.23 HB2 GLU- 50 - HA1 GLY 58 # SUP 0.17 Upper HB2 LEU 67 - HG13 ILE 68 4.91 12 0.35 0.83 + ++ ++*++ +++ + # peak 2466 # SUP 4.07 HB2 LEU 67 - HG12 ILE 68 # SUP 3.99 HG13 ILE 68 - HB ILE 100 # SUP 0.29 HG12 ILE 68 - HB ILE 100 # SUP 0.50 Upper HG13 ILE 68 - HG LEU 74 3.99 7 0.22 0.72 * + ++ + ++ # peak 2497 # SUP 2.24 HG12 ILE 68 - HG LEU 74 # SUP 2.47 QD1 LEU 67 - HG LEU 74 # SUP 2.78 QG2 THR 39 - QD1 LEU 67 # SUP 0.19 QG2 THR 38 - QD1 LEU 67 # SUP 0.79 HB2 LYS+ 20 - HG13 ILE 68 # SUP 0.12 HB3 LYS+ 20 - HG12 ILE 68 # SUP 0.12 Upper QG2 VAL 94 - HB THR 96 4.27 10 0.53 1.80 * + ++ + ++ +++ # peak 2501 # SUP 1.53 HB THR 96 - QG2 ILE 101 # SUP 0.59 Upper HG3 ARG+ 84 - HA SER 85 4.92 9 0.37 1.43 + + + ++ * ++ + # peak 2535 # SUP 1.06 HG3 ARG+ 84 - HA ASN 89 # SUP 1.49 HG3 ARG+ 84 - HA LEU 90 # SUP 0.13 Upper HA ASN 89 - HG3 PRO 104 3.95 6 0.21 1.38 ++ +* + + # peak 2538 # SUP 5.87 Upper HA ASN 89 - HG LEU 90 5.16 6 0.19 0.58 ++ + + +* # peak 2540 # SUP 3.09 Upper HG LEU 74 - HB ILE 100 4.25 7 0.21 0.87 + ++ + * + + # peak 2572 # SUP 5.12 HG LEU 74 - HG12 ILE 101 # SUP 5.72 HG LEU 74 - HB3 MET 97 # SUP 4.01 HB2 LEU 67 - HG LEU 74 # SUP 5.39 Upper HN LYS+ 60 - QD2 LEU 74 5.20 11 0.39 1.19 + + +*+ ++ ++ ++ # peak 2667 # SUP 0.64 HN LYS+ 32 - QD2 LEU 74 # SUP 0.39 Upper QD1 ILE 68 - QG1 VAL 99 3.96 11 0.42 1.26 + + ++ +* ++ ++ + # peak 3020 # SUP 0.58 HG LEU 74 - QG1 VAL 99 # SUP 1.53 QG1 VAL 99 - QG2 ILE 101 # SUP 0.96 QG2 ILE 48 - QG1 VAL 99 # SUP 0.16 Upper QG1 VAL 99 - QD1 ILE 101 4.04 6 0.20 0.88 + + + * + + # peak 3024 # SUP 1.23 QD1 LEU 23 - QG1 VAL 99 # SUP 0.47 Upper HG LEU 67 - QD1 ILE 68 2.49 11 0.39 1.05 + ++ ++ ++ + *++ # peak 3309 # SUP 3.54 HG2 PRO 59 - QD1 ILE 68 # SUP 0.62 QG2 ILE 48 - QD1 ILE 68 # SUP 0.70 Upper HB3 LYS+ 20 - HB2 ASP- 28 5.47 6 0.18 0.76 + + + + + * # peak 3327 # SUP 2.94 HD3 LYS+ 20 - HB2 ASP- 28 # SUP 2.72 HB2 LYS+ 20 - HB2 ASP- 28 # SUP 1.61 Upper HG2 LYS+ 20 - HB3 ASP- 28 5.50 6 0.16 0.74 + + + + + * # peak 3330 # SUP 2.70 HB3 ASP- 28 - QG1 VAL 99 # SUP 0.47 HB3 ASP- 28 - HG13 ILE 100 # SUP 0.11 Upper HB2 LEU 67 - HB ILE 68 5.43 7 0.23 0.59 ++ *+ + + + # peak 3333 # SUP 5.40 HD3 LYS+ 32 - HB ILE 68 # SUP 0.38 HB ILE 68 - HB ILE 100 # SUP 0.50 HB3 LYS+ 32 - HB ILE 68 # SUP 0.09 Upper HA LYS+ 60 - HB THR 61 3.36 20 0.84 1.55 ++++++++++++++++*+++ # peak 3343 # SUP 2.57 Upper QG2 VAL 87 - QD1 LEU 90 2.40 8 0.38 1.67 + + +++ + + * # peak 3350 # SUP 1.30 QD1 LEU 90 - QG2 VAL 105 # SUP 0.75 Upper HA ILE 68 - QD2 LEU 74 5.25 7 0.23 0.75 + ++++ +* # peak 3437 # SUP 0.34 Upper HA LYS+ 44 - HB2 GLU- 50 5.50 12 0.33 0.71 +* + ++ ++++ +++ # peak 3562 # SUP 2.55 HA ILE 48 - HB2 GLU- 50 # SUP 2.88 Upper QD1 ILE 48 - HG3 GLU- 56 5.50 7 0.23 0.73 * + + + + + + # peak 3642 # SUP 1.94 HG12 ILE 48 - HG3 GLU- 56 # SUP 0.96 HG13 ILE 48 - HG3 GLU- 56 # SUP 2.10 Upper HA LYS+ 44 - HG3 GLU- 45 5.32 15 0.47 0.91 ++++++ ++++++ * ++ # peak 3645 # SUP 3.49 HA LYS+ 44 - HG2 GLU- 45 # SUP 4.19 Upper HB3 LYS+ 20 - HB3 PRO 31 5.42 8 0.32 0.96 * +++ + + ++ # peak 3663 # SUP 2.27 HG3 LYS+ 20 - HB3 PRO 31 # SUP 2.21 HB2 LYS+ 20 - HB3 PRO 31 # SUP 3.75 Upper HN LEU 43 - HB ILE 68 5.50 10 0.30 0.72 * + + ++ ++++ + # peak 3695 # SUP 3.55 HB ILE 68 - HN LYS+ 72 # SUP 0.41 Upper HA ASN 89 - HD2 PRO 104 2.43 7 0.32 1.16 ++ + + + * + # peak 3765 # SUP 6.64 Upper HB2 LEU 67 - QD1 ILE 68 3.82 13 0.47 1.26 + ++ +++++* +++ + # peak 3797 # SUP 5.31 QD1 ILE 68 - HB ILE 100 # SUP 0.66 QD1 ILE 68 - HB3 MET 97 # SUP 1.19 Upper QG1 VAL 94 - HG3 PRO 104 3.96 8 0.32 0.97 ++++ ++ + * # peak 3849 # SUP 1.58 QG1 VAL 94 - HB VAL 105 # SUP 0.38 Upper HA ASN 89 - QG1 VAL 94 4.68 6 0.18 0.74 + + + + +* # peak 3850 # SUP 3.92 QG1 VAL 94 - HB THR 95 # SUP 1.80 Upper QG2 VAL 94 - HG3 PRO 104 4.59 7 0.30 1.30 ++++ + + * # peak 3854 # SUP 1.51 HB3 GLU- 75 - QG2 VAL 94 # SUP 0.91 Upper HB THR 61 - QG2 VAL 62 5.13 10 0.32 0.66 + ++ + + +++ * + # peak 3876 # SUP 3.92 Upper QD PHE 21 - QB ALA 103 5.31 7 0.30 1.23 + + + *+++ # peak 3878 # SUP 0.75 QB ALA 103 - HD21 ASN 119 # SUP 0.16 HZ PHE 21 - QB ALA 103 # SUP 1.27 Upper HA VAL 73 - HB3 GLU- 75 5.02 6 0.17 0.77 *++ + + + # peak 3884 # SUP 4.84 HA VAL 73 - HG3 PRO 104 # SUP 0.68 Upper QD PHE 21 - HB ILE 29 4.40 6 0.18 0.76 + *++ + + # peak 301 # SUP 5.78 Upper QD PHE 21 - HB3 ARG+ 22 4.40 10 0.37 1.08 +* ++ +++ + ++ # peak 302 # SUP 2.22 QD PHE 21 - HB3 MET 97 # SUP 0.46 Upper HA TYR 83 - QE TYR 83 4.89 7 0.23 0.73 + ++ * + ++ # peak 547 # SUP 2.20 QE TYR 83 - HA ASN 89 # SUP 0.48 Upper QD TYR 83 - HG3 ARG+ 84 4.57 11 0.33 0.82 + +++*+ ++ ++ + # peak 551 # SUP 3.52 Upper QD2 LEU 74 - QD TYR 83 4.89 12 0.34 0.83 ++ ++++*+ + + + + # peak 553 # SUP 0.02 QG2 ILE 68 - QD TYR 83 # SUP 0.02 QD2 LEU 43 - QD TYR 83 # SUP 0.02 Upper QD1 LEU 74 - QD TYR 83 4.78 6 0.23 0.91 *++ + + + # peak 554 # SUP 2.08 Upper QE PHE 21 - HB2 LEU 67 4.78 8 0.35 1.86 + + +* + ++ + # peak 571 # SUP 1.72 QE PHE 21 - HB3 ARG+ 22 # SUP 1.63 QE PHE 21 - HB ILE 100 # SUP 0.27 QE PHE 21 - HG LEU 23 # SUP 0.15 QE PHE 21 - HB3 MET 97 # SUP 0.38 QE PHE 21 - HG12 ILE 101 # SUP 0.17 Upper HA ASN 89 - HN GLN 102 4.75 9 0.47 2.02 + *+ + ++ ++ + # peak 45 # SUP 4.53 HA VAL 73 - HN GLN 102 # SUP 1.61 Upper HB3 GLU- 75 - HN ILE 101 4.21 9 0.23 0.59 +* + ++ + ++ + # peak 51 # SUP 3.63 Upper QG2 VAL 94 - HN MET 97 4.16 11 0.73 2.17 * ++++++ + +++ # peak 69 # SUP 0.87 HN MET 97 - QG2 ILE 101 # SUP 0.32 Upper HA ASN 89 - HN THR 95 4.61 8 0.31 1.14 + + ++ * ++ + # peak 97 # SUP 4.17 HA VAL 73 - HN THR 95 # SUP 3.39 HA SER 88 - HN THR 95 # SUP 0.72 Upper HN THR 95 - HB2 PRO 104 4.94 7 0.18 0.82 + + ++ +*+ # peak 98 # SUP 1.23 HB VAL 73 - HN THR 95 # SUP 1.68 HB3 LYS+ 72 - HN THR 95 # SUP 2.88 HD3 LYS+ 72 - HN THR 95 # SUP 0.95 Upper HN LYS+ 20 - QG2 VAL 94 4.17 12 0.37 1.00 + ++++++++* + + # peak 126 # SUP 1.76 Upper HA ASN 89 - HN THR 96 4.14 18 1.17 2.82 ++++*+ ++ ++++++++++ # peak 161 # SUP 5.13 Upper HN TRP 51 - HD2 PRO 52 3.72 7 0.20 0.46 +* + + +++ # peak 170 # SUP 3.57 HA ILE 48 - HN TRP 51 # SUP 2.23 Upper HN THR 96 - HB3 MET 97 5.17 15 0.58 1.57 + ++++ + +++++++*+ # peak 191 # SUP 3.01 HN THR 96 - HG12 ILE 101 # SUP 0.66 Upper HN GLU- 107 - HB2 LYS+ 108 4.19 7 0.24 0.67 + *+ + + ++ # peak 203 # SUP 1.56 HB VAL 105 - HN GLU- 107 # SUP 2.44 HN GLU- 107 - HB3 GLU- 109 # SUP 0.36 Upper HA ASN 89 - HN THR 96 4.40 14 0.64 1.57 + * ++ ++ ++++++++ # peak 210 # SUP 5.13 HA VAL 73 - HN THR 96 # SUP 2.07 Upper HN GLU- 56 - HA1 GLY 58 4.48 10 0.42 1.28 ++ + ++*+ ++ + # peak 228 # SUP 2.27 Upper HN ALA 42 - HG LEU 43 3.50 7 0.24 0.49 +++ +* ++ # peak 233 # SUP 0.81 Upper HA ASN 89 - HN ALA 93 4.89 8 0.34 1.22 + +++ + *+ + # peak 296 # SUP 2.57 HA VAL 73 - HN ALA 93 # SUP 1.27 Upper HB3 ARG+ 53 - HN LYS+ 55 3.87 9 0.23 0.57 ++ ++++ *+ + # peak 413 # SUP 1.84 Upper HN LEU 90 - HG3 LYS+ 110 3.58 12 0.45 1.15 ++ ++ + + ++ *+++ # peak 491 # SUP 1.69 HN LEU 90 - HG2 LYS+ 110 # SUP 0.72 Upper HB VAL 73 - HN VAL 94 3.89 7 0.23 0.94 + + ++ + +* # peak 510 # SUP 2.71 HD3 LYS+ 72 - HN VAL 94 # SUP 1.27 Upper QB ALA 91 - HN VAL 94 4.44 14 0.57 1.56 +++ +++++++ *+++ # peak 517 # SUP 0.73 HG LEU 74 - HN VAL 94 # SUP 1.84 HB3 LYS+ 20 - HN VAL 94 # SUP 1.19 HB2 LYS+ 20 - HN VAL 94 # SUP 1.04 HG3 LYS+ 20 - HN VAL 94 # SUP 1.30 HD3 LYS+ 20 - HN VAL 94 # SUP 0.55 Upper HA ASN 89 - HN VAL 105 3.24 11 0.41 1.23 *+++++ + + +++ # peak 555 # SUP 3.86 HA VAL 73 - HN VAL 94 # SUP 5.65 HA ASN 89 - HN VAL 94 # SUP 3.53 HA SER 88 - HN VAL 105 # SUP 1.49 HA VAL 73 - HN VAL 105 # SUP 0.82 Upper QD2 LEU 90 - HN LYS+ 110 3.74 6 0.16 0.57 * + + ++ + # peak 564 # SUP 2.28 Upper HN THR 106 - HA MET 118 4.82 11 0.40 1.12 + +++++++ *++ # peak 702 # SUP 0.50 HA ASN 89 - HN THR 106 # SUP 0.99 Upper HN LYS+ 81 - HG3 ARG+ 84 3.63 19 0.57 0.98 ++++++*++ ++++++++++ # peak 718 # SUP 2.51 Upper HA ASN 89 - HN THR 106 4.46 6 0.23 1.14 ++ + + *+ # peak 721 # SUP 0.99 HA ALA 103 - HN THR 106 # SUP 0.31 HN THR 106 - HA CYS 123 # SUP 0.02 HN LYS+ 81 - HA ALA 103 # SUP 0.24 HN LYS+ 81 - HA CYS 123 # SUP 0.02 Upper HN GLU- 45 - QG2 VAL 62 4.10 6 0.20 0.55 + *+ ++ + # peak 750 # SUP 2.17 HN GLU- 45 - HG12 ILE 68 # SUP 1.83 QG2 ILE 29 - HN GLU- 45 # SUP 0.74 HG12 ILE 29 - HN GLU- 45 # SUP 0.43 Upper HN SER 88 - HA ASN 89 4.99 9 0.26 1.35 + + + + +* +++ # peak 770 # SUP 4.79 Upper HA2 GLY 26 - HN ASP- 28 3.58 10 0.42 1.57 + *+ +++++ ++ # peak 824 # SUP 2.20 HA1 GLY 26 - HN ASP- 28 # SUP 1.60 Upper HN VAL 87 - HB2 SER 88 4.04 17 0.51 0.85 + ++ ++*+++++++++++ # peak 871 # SUP 3.45 HN VAL 87 - HA ASN 89 # SUP 3.70 Upper HN GLY 30 - HN LYS+ 32 5.50 8 0.35 1.09 + +++ + + *+ # peak 919 # SUP 1.58 Upper HN SER 41 - HA ALA 42 4.51 16 0.37 0.45 ++++ +++++*++++ ++ # peak 934 # SUP 1.31 Upper HN ASN 57 - HA1 GLY 58 4.56 19 0.49 0.85 +++++++++++++++ *+++ # peak 942 # SUP 4.14 Upper HD22 ASN 57 - HA1 GLY 58 4.37 8 0.28 0.67 + + + + +*+ + # peak 964 # SUP 2.90 Upper HN LYS+ 60 - HN THR 61 3.70 12 0.36 0.77 ++ + + +++ ++ *++ # peak 1036 # SUP 3.95 Upper HN GLY 71 - QG2 VAL 94 4.13 12 0.47 1.21 +++++ *+ + +++ + # peak 1074 # SUP 1.81 Upper HN PHE 21 - HB ILE 29 4.91 10 0.39 1.35 + ++++ +* + + + # peak 1144 # SUP 0.02 HN PHE 21 - HB3 GLN 102 # SUP 0.02 HN PHE 21 - HB2 LEU 23 # SUP 0.02 HN PHE 21 - HB3 GLU- 56 # SUP 0.02 Angle PHI PHE 21 237.00 261.00 12 9.95 37.04 +++++ +*+ + + + + Angle PSI PHE 21 106.00 132.00 9 6.56 23.69 +* +++ + ++ + Angle PHI ARG+ 22 225.00 267.00 10 6.73 25.63 + * ++++ + + + + Angle PSI ARG+ 22 107.00 141.00 8 5.85 21.59 + +*+ + + ++ Angle PSI THR 24 313.00 345.00 6 3.74 10.96 + + + * + + Angle PHI ASP- 25 248.00 276.00 7 2.77 10.26 + ++ + + +* Angle PHI ASP- 28 210.00 256.00 12 8.32 27.70 + ++ + ++ ++++ +* Angle PSI ILE 29 109.00 149.00 7 4.46 18.46 + +* + ++ + Angle PSI PRO 31 128.00 150.00 12 7.94 31.98 + +++ + + ++++ +* Angle PHI SER 41 281.00 301.00 7 5.60 20.20 ++ + + +*+ Angle PSI SER 41 309.00 329.00 10 5.03 11.88 + + + ++ * ++++ Angle PSI ALA 42 314.00 334.00 11 5.02 13.27 ++ ++ + *+++++ Angle PSI LEU 43 314.00 338.00 7 4.34 12.46 + + ++* ++ Angle PSI LYS+ 44 314.00 10.00 8 5.34 27.64 + + ++ + * + + Angle PHI GLU- 45 283.00 303.00 9 9.12 34.23 + +++ + +++ * Angle PSI GLU- 45 311.00 337.00 8 4.38 24.44 * + ++ + ++ + Angle PHI THR 46 286.00 306.00 6 3.78 16.47 + + *+ ++ Angle PSI THR 46 307.00 333.00 9 7.44 26.75 ++ + + +* +++ Angle PHI VAL 47 286.00 306.00 17 15.25 28.43 +++ ++++++*+++ ++++ Angle PSI VAL 47 304.00 324.00 15 9.30 24.06 +++* ++ + + +++++++ Angle PHI ILE 48 291.00 311.00 10 4.29 12.49 ++ + +*+ ++ ++ Angle PSI TRP 51 110.00 138.00 16 12.16 34.43 +++ ++++++ +++++*+ Angle PSI ARG+ 53 314.00 334.00 20 19.60 46.45 ++++++++++++++++++*+ Angle PHI GLU- 54 256.00 286.00 20 16.38 34.90 +++++++++++++++++*++ Angle PHI THR 61 232.00 276.00 6 3.45 11.94 + *+ + ++ Angle PHI VAL 62 289.00 309.00 7 3.18 6.27 ++ * + + + + Angle PSI VAL 65 92.00 130.00 16 9.01 24.88 +++++++++++ +++ *+ Angle PHI LYS+ 66 235.00 281.00 17 9.05 22.04 ++ +++++++++++ + +*+ Angle PSI LYS+ 66 118.00 152.00 7 4.15 13.96 + * ++ +++ Angle PHI LEU 67 223.00 259.00 6 5.10 21.84 + + * ++ + Angle PSI LEU 67 135.00 155.00 18 13.81 24.48 ++++++++++++++++ *+ Angle PHI ILE 68 227.00 253.00 14 9.45 23.01 + + +++++++ + ++*+ Angle PSI ILE 68 110.00 146.00 7 4.00 17.57 ++ + * + + + Angle PHI SER 69 218.00 274.00 10 6.19 21.83 ++ ++ ++++*+ Angle PSI SER 69 110.00 134.00 6 3.68 14.63 + + + + + * Angle PHI LYS+ 72 235.00 261.00 7 4.54 22.90 ++ + + * + + Angle PSI LYS+ 72 116.00 150.00 9 6.19 26.74 ++ + *+++ ++ Angle PHI VAL 73 244.00 278.00 6 6.49 27.68 + + + + +* Angle PSI VAL 73 107.00 137.00 6 4.00 16.17 + + + +* + Angle PSI VAL 80 313.00 333.00 8 4.42 12.85 * + ++ ++++ Angle PHI ARG+ 84 239.00 303.00 6 3.34 11.89 + ++ +* + Angle PSI ARG+ 84 118.00 162.00 14 9.31 23.12 + +* +++++ ++++ ++ Angle PHI SER 85 256.00 276.00 12 7.69 18.30 + + + *+++ + ++ ++ Angle PHI LEU 90 254.00 298.00 8 6.16 27.13 ++ + + + + +* Angle PSI LEU 90 119.00 151.00 6 3.85 14.77 ++++ + * Angle PHI GLY 92 77.00 97.00 8 3.69 10.08 + + + + *+++ Angle PHI ALA 93 251.00 297.00 12 5.95 18.38 + +++* + + ++ ++ + Angle PSI ALA 93 109.00 151.00 13 16.18 51.67 ++ + ++ *+++ +++ + Angle PHI VAL 94 245.00 279.00 11 12.91 52.30 ++ ++ + *+ + + ++ Angle PSI VAL 94 119.00 147.00 15 12.87 41.01 + +++++++ *++++ ++ Angle PHI THR 95 219.00 273.00 9 8.51 38.63 + + + * + ++++ Angle PSI THR 95 113.00 139.00 14 29.14 89.89 +++ +++ + + *++ +++ Angle PHI THR 96 246.00 294.00 11 12.06 34.69 ++ + + +++ * ++ + Angle PSI THR 96 116.00 146.00 18 23.72 71.04 +++++++*+++ +++ ++++ Angle PHI MET 97 248.00 292.00 12 14.29 49.13 ++++++ *+++ + + Angle PSI MET 97 120.00 166.00 19 29.18 46.80 ++++ +++++++++++*+++ Angle PHI HIS+ 98 248.00 288.00 19 23.34 40.61 ++++ ++++++++*++++++ Angle PSI HIS+ 98 121.00 149.00 19 36.42 62.97 ++++*+++++++ +++++++ Angle PHI VAL 99 242.00 268.00 20 37.34 55.59 +++++++++++++*++++++ Angle PSI VAL 99 121.00 143.00 18 32.99 65.10 + +++++++*+++++++++ Angle PHI ILE 100 227.00 273.00 19 21.49 39.41 +++++++++++*+++++++ Angle PSI ILE 100 113.00 143.00 18 18.44 31.50 ++*+++++ +++++++ +++ Angle PHI ILE 101 252.00 274.00 11 11.52 33.69 *++ +++ + + +++ Angle PSI ILE 101 107.00 131.00 11 10.96 41.90 ++* + + +++++ + Angle PHI GLN 102 231.00 287.00 9 8.43 41.42 ++ * ++ + + ++ Angle PSI GLN 102 122.00 152.00 11 9.69 47.03 ++ + +++++ * ++ Angle PHI VAL 105 255.00 287.00 9 4.68 13.07 + + +*+ +++ + Angle PSI VAL 105 109.00 151.00 9 8.90 32.68 ++ + +++ *+ + Angle PHI THR 106 251.00 289.00 7 3.94 16.27 + + ++ + * + Angle PSI THR 106 112.00 150.00 6 3.48 13.40 ++ +++ * 115 violated distance constraints. 70 violated angle constraints. RMSDs for residues 20..123: Average backbone RMSD to mean : 5.80 +/- 1.20 A (4.44..8.75 A) Average heavy atom RMSD to mean : 6.51 +/- 1.33 A (4.98..9.48 A)